5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide

C14H15F2N4O2+ — CID 137153317

IUPAC5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide
SMILESC=[N+]1C=C(C(N)=O)/C(=N/c2ccc(C(C)(O)C(F)F)cc2)N1
InChIInChI=1S/C14H14F2N4O2/c1-14(22,13(15)16)8-3-5-9(6-4-8)18-12-10(11(17)21)7-20(2)19-12/h3-7,13,22H,2H2,1H3,(H2-,17,18,19,21)/p+1
InChIKeyDCEUEDRUDRMGPC-UHFFFAOYSA-O
MW309.30 g/mol
LogP0.79
Rot. Bonds4

About 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide

5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 137153317) has the molecular formula C14H15F2N4O2+ and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide
PubChem CID137153317
Molecular FormulaC14H15F2N4O2+
Molecular Weight309.30 g/mol
Exact Mass309.12
IUPAC Name5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide
SMILESC=[N+]1C=C(C(N)=O)/C(=N/c2ccc(C(C)(O)C(F)F)cc2)N1
InChIInChI=1S/C14H14F2N4O2/c1-14(22,13(15)16)8-3-5-9(6-4-8)18-12-10(11(17)21)7-20(2)19-12/h3-7,13,22H,2H2,1H3,(H2-,17,18,19,21)/p+1
InChIKeyDCEUEDRUDRMGPC-UHFFFAOYSA-O
XLogP0.79
TPSA90.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide (CID 137153317) is 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide is C=[N+]1C=C(C(N)=O)/C(=N/c2ccc(C(C)(O)C(F)F)cc2)N1.
What is the InChIKey of 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is DCEUEDRUDRMGPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14F2N4O2/c1-14(22,13(15)16)8-3-5-9(6-4-8)18-12-10(11(17)21)7-20(2)19-12/h3-7,13,22H,2H2,1H3,(H2-,17,18,19,21)/p+1.
What are the key properties of 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide?
5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 309.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoro-2-hydroxypropan-2-yl)phenyl]imino-2-methylidene-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 137153317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).